1-(3,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 75369
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(c1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)C
• InChI: InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3
• InChIKey: YJKHOUIVWKQRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)ethanone
• Synonyms: 3′,5′-Dimethoxyacetophenone; 3',5'-Dimethoxy acetophenone; 3',5'-Dimethoxyacetophenone; 3′,5′-二甲氧基苯乙酮; 3',5'-二甲氧基苯乙酮

Database IDs

• CAS Number: 39151-19-4
• EC Number: 254-322-3
• MDL Number: MFCD00008739
• Beilstein Number: 2045586
• PubChem SID: 162040287; 24849951
• PubChem CID: 95997

CALCULATED PROPERTIES

• Acid pKa: 15.812179
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2155508
• LogD (pH = 7.4): 1.2155508
• Log P: 1.2155508
• Molar Refractivity: 49.3872 cm^3
• Polarizability: 19.102339 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-34 °C(lit.); 39-41°C
• Boiling Point: 290-291 °C(lit.); 290-291°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.5430; n20/D 1.543(lit.)

Safety Information

• RTECS: KM5775717
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2C6H3COCH3

DETAILS

Sigma Aldrich - 161721

Packaging
1, 5 g in glass bottle